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Iron in PDB 6ng1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng1 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.97 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.240, 123.350, 163.980, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 25.6

Other elements in 6ng1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ng1

Go back to Iron Binding Sites List in 6ng1
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:37.0
occ:1.00
 FE A:HEM801 0.0 37.0 1.0
NB A:HEM801 2.0 32.1 1.0
NC A:HEM801 2.0 37.1 1.0
ND A:HEM801 2.0 30.0 1.0
NA A:HEM801 2.1 36.2 1.0
SG A:CYS420 2.4 40.3 1.0
C4B A:HEM801 3.0 41.7 1.0
C1C A:HEM801 3.1 41.2 1.0
C4C A:HEM801 3.1 38.1 1.0
C1B A:HEM801 3.1 49.2 1.0
C4D A:HEM801 3.1 37.7 1.0
C1D A:HEM801 3.1 37.2 1.0
C1A A:HEM801 3.1 32.8 1.0
C4A A:HEM801 3.1 40.8 1.0
CHC A:HEM801 3.4 40.7 1.0
CB A:CYS420 3.4 39.7 1.0
CHD A:HEM801 3.4 35.0 1.0
CHA A:HEM801 3.4 32.4 1.0
CHB A:HEM801 3.5 40.6 1.0
C04 A:KLY803 4.0 46.0 1.0
C03 A:KLY803 4.0 39.4 1.0
C07 A:KLY803 4.0 38.8 1.0
CA A:CYS420 4.1 31.5 1.0
C3B A:HEM801 4.2 44.1 1.0
C2B A:HEM801 4.3 47.5 1.0
C2C A:HEM801 4.3 34.0 1.0
C3C A:HEM801 4.3 30.8 1.0
C3D A:HEM801 4.3 32.8 1.0
C2D A:HEM801 4.3 26.2 1.0
NE1 A:TRP414 4.3 43.6 1.0
C2A A:HEM801 4.3 41.1 1.0
C3A A:HEM801 4.4 38.9 1.0
C05 A:KLY803 4.6 47.5 1.0
C02 A:KLY803 4.6 36.5 1.0
N A:GLY422 4.7 42.5 1.0
C A:CYS420 4.8 26.6 1.0
N A:VAL421 4.9 35.2 1.0

Iron binding site 2 out of 2 in 6ng1

Go back to Iron Binding Sites List in 6ng1
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn- 1-Yl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:40.9
occ:1.00
 FE B:HEM801 0.0 40.9 1.0
NC B:HEM801 2.0 40.4 1.0
ND B:HEM801 2.1 39.2 1.0
NB B:HEM801 2.1 39.3 1.0
NA B:HEM801 2.1 48.3 1.0
SG B:CYS420 2.4 46.1 1.0
C1C B:HEM801 3.0 38.5 1.0
C4B B:HEM801 3.0 47.7 1.0
C1A B:HEM801 3.0 39.8 1.0
C4D B:HEM801 3.0 46.7 1.0
C4C B:HEM801 3.1 32.9 1.0
C1D B:HEM801 3.1 39.9 1.0
C4A B:HEM801 3.1 47.5 1.0
C1B B:HEM801 3.1 54.1 1.0
CHC B:HEM801 3.3 38.8 1.0
CHA B:HEM801 3.4 35.7 1.0
CB B:CYS420 3.4 43.1 1.0
CHD B:HEM801 3.4 37.4 1.0
CHB B:HEM801 3.5 52.6 1.0
C04 B:KLY803 3.9 43.7 1.0
C03 B:KLY803 3.9 41.1 1.0
C07 B:KLY803 4.0 53.8 1.0
CA B:CYS420 4.2 32.4 1.0
C2C B:HEM801 4.2 47.9 1.0
C3C B:HEM801 4.3 43.7 1.0
C3B B:HEM801 4.3 49.3 1.0
C2A B:HEM801 4.3 43.0 1.0
C3D B:HEM801 4.3 44.3 1.0
C2D B:HEM801 4.3 35.6 1.0
C3A B:HEM801 4.3 47.6 1.0
C2B B:HEM801 4.3 48.5 1.0
NE1 B:TRP414 4.4 48.0 1.0
C05 B:KLY803 4.6 42.7 1.0
C02 B:KLY803 4.6 37.2 1.0
N B:GLY422 4.8 47.8 1.0
C B:CYS420 4.9 36.0 1.0
N B:VAL421 4.9 39.3 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Wed Aug 7 03:00:59 2024

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